4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C14H15N3O2 — CID 55203544

IUPAC4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(Cc3ccncc3)no2)CC1
InChIInChI=1S/C14H15N3O2/c18-12-3-1-11(2-4-12)14-16-13(17-19-14)9-10-5-7-15-8-6-10/h5-8,11H,1-4,9H2
InChIKeyBIJHBZJASGLAMI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.28
Rot. Bonds3

About 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 55203544) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID55203544
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(Cc3ccncc3)no2)CC1
InChIInChI=1S/C14H15N3O2/c18-12-3-1-11(2-4-12)14-16-13(17-19-14)9-10-5-7-15-8-6-10/h5-8,11H,1-4,9H2
InChIKeyBIJHBZJASGLAMI-UHFFFAOYSA-N
XLogP2.28
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
4-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 55201047
4-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63345462
2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344730
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200548
N-methyl-2-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-amine
CID 63352344
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
(5S)-5-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911204
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
3-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carbaldehyde
CID 63770981
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585

Frequently Asked Questions

What is the IUPAC name of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 55203544) is 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCC(c2nc(Cc3ccncc3)no2)CC1.
What is the InChIKey of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is BIJHBZJASGLAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-12-3-1-11(2-4-12)14-16-13(17-19-14)9-10-5-7-15-8-6-10/h5-8,11H,1-4,9H2.
What are the key properties of 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 257.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 55203544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).